1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone

C12H18N4OS — CID 90616023

IUPAC1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1cncn1
InChIInChI=1S/C12H18N4OS/c1-18-11-4-9-2-3-10(5-11)16(9)12(17)6-15-8-13-7-14-15/h7-11H,2-6H2,1H3
InChIKeyZFAWNJHSLDQBIR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.16
Rot. Bonds3

About 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 90616023) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID90616023
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1cncn1
InChIInChI=1S/C12H18N4OS/c1-18-11-4-9-2-3-10(5-11)16(9)12(17)6-15-8-13-7-14-15/h7-11H,2-6H2,1H3
InChIKeyZFAWNJHSLDQBIR-UHFFFAOYSA-N
XLogP1.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 90616023) is 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone is CSC1CC2CCC(C1)N2C(=O)Cn1cncn1.
What is the InChIKey of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is ZFAWNJHSLDQBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-18-11-4-9-2-3-10(5-11)16(9)12(17)6-15-8-13-7-14-15/h7-11H,2-6H2,1H3.
What are the key properties of 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 266.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 90616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).